A DFT study on borophene/boron nitride interface for application as an electrode
In order to search new anode material for Lithium-ion batteries (LIBs), borophene/boron nitride (B/BN) interface was investigated in detail using density functional theory. Borophene is excellent two-dimensional (2D) anode material offering high charging capacity, lowest energy barrier but it suffers from stability issues when used in free-standing form. The findings of this work indicate that thermal and mechanical stability of borophene epilayer will be notably increased by preparing its interface with boron nitride substrate. The electronic properties of lithiated and delithiated interface exhibited metallic behavior whereas the mechanical stiffness of the interface was increased by three times when compared with pristine borophene. Thermal stability was calculated by molecular dynamics which indicated six times increase in its value for the interface. The interface exhibited specific charging capacity of 1698 mA h g−1 which is higher than that of bare borophene and several other 2D materials. Furthermore, nudged elastic band (NEB) calculations indicated low energy barrier to diffusion of Li in the interface. These advantages of B/BN interface make it an excellent choice for anode material for LIBs.